N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride

C20H32ClN3O3 — CID 6602859

IUPACN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC1=NCCCCC1.Cl
InChIInChI=1S/C20H31N3O3.ClH/c1-3-25-18-15-17(23-10-12-24-13-11-23)19(26-4-2)14-16(18)22-20-8-6-5-7-9-21-20;/h14-15H,3-13H2,1-2H3,(H,21,22);1H
InChIKeyQCXXDKAQXWJZHU-UHFFFAOYSA-N
MW397.95 g/mol
LogP4.13
Rot. Bonds6

About N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride

N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (PubChem CID 6602859) has the molecular formula C20H32ClN3O3 and a molecular weight of 397.95 g/mol. Its IUPAC name is N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.

Molecular Properties

Compound NameN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
PubChem CID6602859
Molecular FormulaC20H32ClN3O3
Molecular Weight397.95 g/mol
Exact Mass397.21
IUPAC NameN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC1=NCCCCC1.Cl
InChIInChI=1S/C20H31N3O3.ClH/c1-3-25-18-15-17(23-10-12-24-13-11-23)19(26-4-2)14-16(18)22-20-8-6-5-7-9-21-20;/h14-15H,3-13H2,1-2H3,(H,21,22);1H
InChIKeyQCXXDKAQXWJZHU-UHFFFAOYSA-N
XLogP4.13
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The IUPAC name of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (CID 6602859) is N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.
What is the SMILES notation for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The canonical SMILES for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is CCOc1cc(N2CCOCC2)c(OCC)cc1NC1=NCCCCC1.Cl.
What is the InChIKey of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The InChIKey is QCXXDKAQXWJZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3.ClH/c1-3-25-18-15-17(23-10-12-24-13-11-23)19(26-4-2)14-16(18)22-20-8-6-5-7-9-21-20;/h14-15H,3-13H2,1-2H3,(H,21,22);1H.
What are the key properties of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride has a molecular weight of 397.95 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is sourced from PubChem (CID 6602859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).